Abstract
The electronic structures and magnetic properties of Pd-doped ZnO have been studied by the full-potential linear augmented plane wave (FLAPW) method using the generalized gradient approximation (GGA). We find that Pd-doped ZnO becomes 100% spin polarized when Pd substitutes for Zn in the 2×2×2 ZnO supercell. The supercell magnetic moment reaches 2.0 μ B . Long-range ferromagnetic (FM) coupling is obtained with all Pd dopant configurations, and a Curie temperature as high as 860 K is predicted for the ground-state configuration. The hybridized Pd(4d)–O(2p)–Zn(4d)–O(2p)–Pd(4d) chain formed through p–d-like coupling is responsible for the long-range room-temperature FM coupling. We discuss the effect of O vacancies or Zn vacancies on the magnetism as well.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
